# Journal of Computational Chemistry

Journal of Computational Chemistry > 32 > 1 > 81 - 98

Journal of Computational Chemistry > 32 > 1 > 99 - 105

Journal of Computational Chemistry > 32 > 1 > 1 - 14

Journal of Computational Chemistry > 32 > 1 > 70 - 80

Journal of Computational Chemistry > 32 > 1 > 134 - 141

Journal of Computational Chemistry > 32 > 1 > 15 - 22

_{2}H

_{2}stationary points is carried out. This research used

*ab initio*self‐consistent‐field (SCF), coupled cluster (CC) with single and double excitations (CCSD), and CCSD with perturbative triple excitations [CCSD(T)]...

Journal of Computational Chemistry > 32 > 1 > 174 - 182

Journal of Computational Chemistry > 32 > 1 > 121 - 133

*r*

_{i}). The Δ

*r*

_{i}dependence of the bond force constant (

*k*

_{rx}) in the molecular dynamics force field has been modeled with the help of an electronic...

Journal of Computational Chemistry > 32 > 1 > 142 - 151

*C*

^{2}B

_{1},

*D*

^{2}A

_{1}, and

*E*

^{2}B

_{2}states of the SO

_{2}

^{+}ion using the complete active‐space self‐consistent field (CASSCF) and multiconfiguration second‐order perturbation theory (CASPT2) methods. We first performed CASPT2 potential energy curve (PEC) calculations for S‐ and O‐loss dissociation from the

*X*,

*A*,

*B*,

*C*,

*D*, and

*E*primarily ionization states and many...

Journal of Computational Chemistry > 32 > 1 > 170 - 173

Journal of Computational Chemistry > 32 > 1 > 43 - 53

_{14}H

_{12}, starting from

*cis*‐stilbene. By applying an external force to pairs of carbon atoms, one from each “half” of the molecule, we...

Journal of Computational Chemistry > 32 > 1 > 54 - 69

Journal of Computational Chemistry > 32 > 1 > 106 - 120